1'-(5-fluoro-1H-indole-2-carbonyl)-1,2-dihydrospiro[indole-3,3'-piperidine]-2-one

• ChemBase ID: 573581
• Molecular Formular: C21H18FN3O2
• Molecular Mass: 363.3849232
• Monoisotopic Mass: 363.13830505
• SMILES: C12(C(=O)Nc3c1cccc3)CN(C(=O)c1[nH]c3c(c1)cc(cc3)F)CCC2
• Canonical SMILES: Fc1ccc2c(c1)cc([nH]2)C(=O)N1CCCC2(C1)C(=O)Nc1c2cccc1
• InChI: InChI=1S/C21H18FN3O2/c22-14-6-7-16-13(10-14)11-18(23-16)19(26)25-9-3-8-21(12-25)15-4-1-2-5-17(15)24-20(21)27/h1-2,4-7,10-11,23H,3,8-9,12H2,(H,24,27)
• InChIKey: OSZGJULHPFXJHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1'-(5-fluoro-1H-indole-2-carbonyl)-1,2-dihydrospiro[indole-3,3'-piperidine]-2-one
• IUPAC Traditional name: 1'-(5-fluoro-1H-indole-2-carbonyl)-1H-spiro[indole-3,3'-piperidine]-2-one
• Synonyms: 1'-[(5-fluoro-1H-indol-2-yl)carbonyl]spiro[indole-3,3'-piperidin]-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.333068
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.8125956
• LogD (pH = 7.4): 2.8125913
• Log P: 2.8125958
• Molar Refractivity: 101.1534 cm^3
• Polarizability: 38.40161 Å^3
• Polar Surface Area: 65.2 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 1.82
• LOG S: -3.4
• Polar Surface Area: 65.2 Å^2
• Rotatable Bonds: 1